Density Functional Theory Studies on New Possible Biobased Gemini Corrosion Inhibitors Derived from Fatty Hydrazide Derivatives.

ABSTRACT: Several new possible biobased corrosion inhibitors derived from fatty hydrazide derivatives were analyzed using quantum chemical calculations via the density functional theory method to investigate the chemical reactivity and inhibition efficiencies against corrosion in metal steel. The study confirmed that the fatty hydrazides showed significant inhibitive performances based on their electronic properties, revealing band gap energies of 5.20 to 7.61 eV between the HOMO and LUMO. These energy differences decreased from 4.40 to 7.20 eV when combined with substituents of varying chemical compositions, structures, and functional groups, associated with higher inhibition efficiency. The most promising fatty hydrazide derivatives are terephthalic acid dihydrazide combined with a long-chain alky

SUBMITTER: Hassan A 

PROVIDER: S-EPMC10324378 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature